cp2k on POWER4 running Linux

Eric Shamay eric.... at gmail.com
Wed Jun 25 02:29:06 CEST 2008


Thanks for the info - it's now compiling the serial version just fine.
All the tests I've run work out!

Now for the parallel version: I have mpich, BLACS and scalapack
installed. However, the install hangs when trying to link to the BLACS
libraries. In fact, when I do a clean install of BLACS and then try
the 'make tester' it comes up with undefined references of its own
routines! I'm curious if you or anyone has had the issue of the blacs
tester not installing and having trouble linking to the libraries
before.

A previous thread helped when running on the intel cluster and having
the MKL suite available:
http://groups.google.com/group/cp2k/browse_thread/thread/b3fcefa0b46756c5/83f42c575569cca5?lnk=gst&q=blacs#83f42c575569cca5

However now the undefined references are for files such as:
blacstest.o(.text+0xac): In function `main':
: undefined reference to `blacs_get'
blacstest.o(.text+0xd4): In function `main':
: undefined reference to `blacs_gridinit'
blacstest.o(.text+0xe0): In function `main':
: undefined reference to `blacs_gridexit'
blacstest.o(.text+0xa4c): In function `main':
: undefined reference to `blacs_exit'
blacstest.o(.text+0xc14): In function `runtests':
: undefined reference to `blacs_get'
blacstest.o(.text+0xdac): In function `runtests':
: undefined reference to `blacs_setup'
blacstest.o(.text+0x4228): In function `makegrids':
: undefined reference to `blacs_get'
blacstest.o(.text+0x426c): In function `makegrids':
: undefined reference to `blacs_gridinit'
blacstest.o(.text+0x42f4): In function `makegrids':
: undefined reference to `blacs_gridinfo'
blacstest.o(.text+0x4428): In function `makegrids':
: undefined reference to `blacs_abort'

...etc...

Below I've attached a copy of my Bmake.inc when installed BLACS:

#=============================================================================
#====================== SECTION 1: PATHS AND LIBRARIES
=======================
#=============================================================================
#  The following macros specify the name and location of libraries
required by
#  the BLACS and its tester.
#=============================================================================

#  --------------------------------------
#  Make sure we've got a consistent shell
#  --------------------------------------
   SHELL = /bin/sh

#  -----------------------------
#  The top level BLACS directory
#  -----------------------------
   BTOPdir = $(HOME)/src/BLACS

#
---------------------------------------------------------------------------
#  The communication library your BLACS have been written for.
#  Known choices (and the machines they run on) are:
#
#     COMMLIB   MACHINE
#     .......   ..............................................................
#     CMMD      Thinking Machine's CM-5
#     MPI       Wide variety of systems
#     MPL       IBM's SP series (SP1 and SP2)
#     NX        Intel's supercomputer series (iPSC2, iPSC/860, DELTA,
PARAGON)
#     PVM       Most unix machines; See PVM User's Guide for details
#
---------------------------------------------------------------------------
   COMMLIB = MPI

#  -------------------------------------------------------------
#  The platform identifier to suffix to the end of library names
#  -------------------------------------------------------------
   PLAT = LINUX

#  ----------------------------------------------------------
#  Name and location of the BLACS library.  See section 2 for
#  details on BLACS debug level (BLACSDBGLVL).
#  ----------------------------------------------------------
   BLACSdir    = $(BTOPdir)/LIB
   BLACSDBGLVL = 0
   BLACSFINIT  = $(BLACSdir)/blacsF77init_$(COMMLIB)-$(PLAT)-$
(BLACSDBGLVL).a
   BLACSCINIT  = $(BLACSdir)/blacsCinit_$(COMMLIB)-$(PLAT)-$
(BLACSDBGLVL).a
   BLACSLIB    = $(BLACSdir)/blacs_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL).a

#  -------------------------------------
#  Name and location of the MPI library.
#  -------------------------------------
   MPIdir = $(MPI)
   MPIdev =
   MPIplat = LINUX
#  MPILIBdir = $(MPIdir)/lib/$(MPIplat)/$(MPIdev)
   MPILIBdir = $(MPIdir)/lib
   MPIINCdir = $(MPIdir)/include
   MPILIB = $(MPIdir)/lib/libmpich.a

#  -------------------------------------
#  All libraries required by the tester.
#  -------------------------------------
   BTLIBS = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT) $(MPILIB)

#  ----------------------------------------------------------------
#  The directory to put the installation help routines' executables
#  ----------------------------------------------------------------
   INSTdir = $(BTOPdir)/INSTALL/EXE

#  ------------------------------------------------
#  The name and location of the tester's executable
#  ------------------------------------------------
   TESTdir = $(BTOPdir)/TESTING/EXE
   FTESTexe = $(TESTdir)/xFbtest_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL)
   CTESTexe = $(TESTdir)/xCbtest_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL)
#=============================================================================
#=============================== End SECTION 1
===============================
#=============================================================================


#=============================================================================
#========================= SECTION 2: BLACS INTERNALS
========================
#=============================================================================
#  The following macro definitions set preprocessor values for the
BLACS.
#  The file Bconfig.h sets these values if they are not set by the
makefile.
#  User's compiling only the tester can skip this entire section.
#  NOTE: The MPI defaults have been set for MPICH.
#=============================================================================

#
-----------------------------------------------------------------------
#  The directory to find the required communication library include
files,
#  if they are required by your system.
#
-----------------------------------------------------------------------
   SYSINC = -I$(MPIINCdir)

#
---------------------------------------------------------------------------
#  The Fortran 77 to C interface to be used.  If you are unsure of the
correct
#  setting for your platform, compile and run BLACS/INSTALL/xintface.
#  Choices are: Add_, NoChange, UpCase, or f77IsF2C.
#
---------------------------------------------------------------------------
#   INTFACE = -Df77IsF2C
   INTFACE = -DNoChange

#
------------------------------------------------------------------------
#  Allows the user to vary the topologies that the BLACS default
topologies
#  (TOP = ' ') correspond to.  If you wish to use a particular
topology
#  (as opposed to letting the BLACS make the choice), uncomment the
#  following macros, and replace the character in single quotes with
the
#  topology of your choice.
#
------------------------------------------------------------------------
#  DEFBSTOP   = -DDefBSTop="'1'"
#  DEFCOMBTOP = -DDefCombTop="'1'"

#  -------------------------------------------------------------------
#  If your MPI_Send is locally-blocking, substitute the following line
#  for the empty macro definition below.
#  SENDIS = -DSndIsLocBlk
#  -------------------------------------------------------------------
   SENDIS =

#
--------------------------------------------------------------------
#  If your MPI handles packing of non-contiguous messages by copying
to
#  another buffer or sending extra bytes, better performance may be
#  obtained by replacing the empty macro definition below with the
#  macro definition on the following line.
#  BUFF = -DNoMpiBuff
#
--------------------------------------------------------------------
   BUFF =

#
-----------------------------------------------------------------------
#  If you know something about your system, you may make it easier for
the
#  BLACS to translate between C and fortran communicators.  If the
empty
#  macro defininition is left alone, this translation will cause the C
#  BLACS to globally block for MPI_COMM_WORLD on calls to
BLACS_GRIDINIT
#  and BLACS_GRIDMAP.  If you choose one of the options for
translating
#  the context, neither the C or fortran calls will globally block.
#  If you are using MPICH, or a derivitive system, you can replace
the
#  empty macro definition below with the following (note that if you
let
#  MPICH do the translation between C and fortran, you must also
indicate
#  here if your system has pointers that are longer than integers.  If
so,
#  define -DPOINTER_64_BITS=1.)  For help on setting TRANSCOMM, you
can
#  run BLACS/INSTALL/xtc_CsameF77 and BLACS/INSTALL/xtc_UseMpich as
#  explained in BLACS/INSTALL/README.
#
#  If you know that your MPI uses the same handles for fortran and C
#  communicators, you can replace the empty macro definition below
with
#  the macro definition on the following line.
#
#  TRANSCOMM = -DUseMpi2
#  TRANSCOMM =
  TRANSCOMM = -DCsameF77

#
-----------------------------------------------------------------------

#
--------------------------------------------------------------------------
#  You may choose to have the BLACS internally call either the C or
Fortran77
#  interface to MPI by varying the following macro.  If TRANSCOMM is
left
#  empty, the C interface BLACS_GRIDMAP/BLACS_GRIDINIT will globally-
block if
#  you choose to use the fortran internals, and the fortran interface
will
#  block if you choose to use the C internals.  It is recommended that
the
#  user leave this macro definition blank, unless there is a strong
reason
#  to prefer one MPI interface over the other.
#  WHATMPI = -DUseF77Mpi
#  WHATMPI = -DUseCMpi
#
--------------------------------------------------------------------------
   WHATMPI =

#
---------------------------------------------------------------------------
#  Some early versions of MPICH and its derivatives cannot handle user
defined
#  zero byte data types.  If your system has this problem (compile and
run
#  BLACS/INSTALL/xsyserrors to check if unsure), replace the empty
macro
#  definition below with the macro definition on the following line.
#  SYSERRORS = -DZeroByteTypeBug
#
---------------------------------------------------------------------------
   SYSERRORS =

#  ------------------------------------------------------------------
#  These macros set the debug level for the BLACS.  The fastest
#  code is produced by BlacsDebugLvl 0.  Higher levels provide
#  more debug information at the cost of performance.  Present levels
#  of debug are:
#  0 : No debug information
#  1 : Mainly parameter checking.
#  ------------------------------------------------------------------
   DEBUGLVL = -DBlacsDebugLvl=$(BLACSDBGLVL)

#
-------------------------------------------------------------------------
#  All BLACS definitions needed for compile (DEFS1 contains
definitions used
#  by all BLACS versions).
#
-------------------------------------------------------------------------
   DEFS1 = -DSYSINC $(SYSINC) $(INTFACE) $(DEFBSTOP) $(DEFCOMBTOP) $
(DEBUGLVL)
   BLACSDEFS = $(DEFS1) $(SENDIS) $(BUFF) $(TRANSCOMM) $(WHATMPI) $
(SYSERRORS)
#=============================================================================
#=============================== End SECTION 2
===============================
#=============================================================================


#=============================================================================
#=========================== SECTION 3: COMPILERS
============================
#=============================================================================
#  The following macros specify compilers, linker/loaders, the
archiver,
#  and their options.  Some of the fortran files need to be compiled
with no
#  optimization.  This is the F77NO_OPTFLAG.  The usage of the
remaining
#  macros should be obvious from the names.
#=============================================================================
   F77            = mpif77
   F77NO_OPTFLAGS =
   F77FLAGS       = $(F77NO_OPTFLAGS) -O
   F77LOADER      = $(F77) -L$(HOME)/p690/lib
   F77LOADFLAGS   =
   CC             = mpicc
   CCFLAGS        = -O2
   CCLOADER       = $(CC) -L$(HOME)/p690/lib
   CCLOADFLAGS    =

#
--------------------------------------------------------------------------
#  The archiver and the flag(s) to use when building an archive
(library).
#  Also the ranlib routine.  If your system has no ranlib, set RANLIB
= echo.
#
--------------------------------------------------------------------------
   ARCH      = ar
   ARCHFLAGS = r
   RANLIB    = ranlib

#=============================================================================
#=============================== End SECTION 3
===============================
#=============================================================================


running 'make tester' from netlib's BLACS results in those undefined
references, so something is up with the linking stage. I've placed the
BLACS lib into my LD_LIBRARY_PATH.

~Eric


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